3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

C28H31F2N7O3S — CID 142373661

IUPAC3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H31F2N7O3S/c1-5-41(38,39)35-8-9-36-20(14-35)15-40-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34)
InChIKeyFXYOMYCLRDRUEH-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.64
Rot. Bonds6

About 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine

3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (PubChem CID 142373661) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
PubChem CID142373661
Molecular FormulaC28H31F2N7O3S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
SMILESCCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1
InChIInChI=1S/C28H31F2N7O3S/c1-5-41(38,39)35-8-9-36-20(14-35)15-40-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34)
InChIKeyFXYOMYCLRDRUEH-UHFFFAOYSA-N
XLogP4.64
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The IUPAC name of 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine (CID 142373661) is 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is CCS(=O)(=O)N1CCN2c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)cc3OCC2C1.
What is the InChIKey of 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
The InChIKey is FXYOMYCLRDRUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-5-41(38,39)35-8-9-36-20(14-35)15-40-25-12-19(6-7-23(25)36)33-28-31-13-22(30)26(34-28)18-10-21(29)27-24(11-18)37(16(2)3)17(4)32-27/h6-7,10-13,16,20H,5,8-9,14-15H2,1-4H3,(H,31,33,34).
What are the key properties of 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine?
3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine has a molecular weight of 583.67 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine is sourced from PubChem (CID 142373661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).